3-({4-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 405154
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-16-12-20(23-24(16)2)21(27)26-11-7-19(15-26)18-5-9-25(10-6-18)14-17-4-3-8-22-13-17/h3-4,8,12-13,18-19H,5-7,9-11,14-15H2,1-2H3
• InChIKey: BQNJJFWAJWCJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(1,5-dimethylpyrazole-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4255646
• LogD (pH = 7.4): 0.30346933
• Log P: 1.5367724
• 摩尔折射率: 118.7537 cm^3
• 极化性: 40.679173 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -3.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4